Distance restrain error in TOPAS ver5

Naoya_Yoshikane

I had used TOPAS ver 6 in the previous institute, and now only TOPAS ver 5 is available to me. I encountered a few issues that some commands or macros, that nicely worked in TOPAS ver6, cause errors. Even the simple command for Distance_Restrain gave an error " Parameter m6620f4ee_b5 belongs to a parameter type that must have a unique name." This command should be a part of the fundamental option so I'm wondering whether there is a macro for distance restrain and I have to input it manually.
Thank you so much in advance for your help!

Naoya

johnsoevans

I think Distance_Restrain should work ok in v5. I just checked in an old version and the lines below worked. First thing to do is to check your topas.inc and make sure the macros are there. I'm guessing they will be from the error you get.

Do you have a complex multi-data set INP file that uses for_strs {...}? If so, you may have to be careful about where you put the restraints in an older version of topas so that they don't "appear twice" (once for each bank) when you do the refinement. You could try putting them in the str section of just one xdd.

prm !disttol    0.0
prm !distweight 1.0
prm !angtol     0.0
prm !angweight  0.000025
Distance_Restrain(Si1 0      O4 0       0   0   0 ,   1.615, 1.61715`_0.00273, disttol, distweight)
Angle_Restrain(O2 0       0   0   0  Si1 0      O1 0       0  -1   0 , 109.4712, 108.05150`_0.23467, angtol, angweight)

Naoya_Yoshikane

Thank you so much Evans for your swift reply and comments!
Yes, I have been working with multiple phases.
As you pointed out, the Distance_Restrain is properly working now after I moved the commands into str section of xdd.

Thank you🙂
Naoya